PC-Compounds ::= { { id { id cid 69532515 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { cl, f, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 32, 34, 13, 14, 18, 23, 20, 21, 15, 16, 17, 25, 28, 27, 29, 58, 27, 28, 11, 12, 13, 35, 12, 36, 37, 38, 39, 40, 41, 18, 22, 19, 42, 43, 20, 44, 45, 21, 46, 47, 24, 23, 48, 49, 50, 51, 52, 53, 25, 54, 55, 56, 26, 57, 26, 27, 59, 30, 31, 32, 60, 33, 61, 34, 34, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 106418, 10, -4 }, { 123853, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 40981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98047, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 106534, 10, -4 }, { 115367, 10, -4 }, { 115251, 10, -4 }, { 50365, 10, -4 }, { 4573, 10, -3 }, { 36231, 10, -4 }, { 30155, 10, -4 }, { 34904, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 71962, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 92527, 10, -4 }, { 106837, 10, -4 }, { 120772, 10, -4 } }, y { { -39874, 10, -4 }, { -30075, 10, -4 }, { 2067, 10, -3 }, { 67, 10, -3 }, { -3933, 10, -3 }, { -2933, 10, -3 }, { 21016, 10, -4 }, { -9676, 10, -4 }, { 5462, 10, -4 }, { 3567, 10, -3 }, { 4433, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { 1567, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { -3933, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { -4433, 10, -3 }, { 2067, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { 1567, 10, -3 }, { 567, 10, -3 }, { 323, 10, -4 }, { 15878, 10, -4 }, { -14776, 10, -4 }, { -24775, 10, -4 }, { -9876, 10, -4 }, { -29875, 10, -4 }, { -14976, 10, -4 }, { -24976, 10, -4 }, { 40054, 10, -4 }, { 48315, 10, -4 }, { 48315, 10, -4 }, { 3779, 10, -3 }, { 29564, 10, -4 }, { 29593, 10, -4 }, { 36496, 10, -4 }, { -30156, 10, -4 }, { -23253, 10, -4 }, { -19581, 10, -4 }, { -19581, 10, -4 }, { -45156, 10, -4 }, { -38254, 10, -4 }, { -8504, 10, -4 }, { -15407, 10, -4 }, { -23504, 10, -4 }, { -30407, 10, -4 }, { -4908, 10, -3 }, { -4908, 10, -3 }, { 2687, 10, -3 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { -553, 10, -3 }, { -12714, 10, -4 }, { 18999, 10, -4 }, { -27813, 10, -4 }, { -3677, 10, -4 }, { -11938, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 14, 14, 18, 22, 24, 25, 26, 29, 29, 30, 31, 32, 33 }, aid2 { 25, 28, 27, 28, 18, 22, 24, 25, 26, 26, 27, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 627, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB1000400000000000000000018000000000000003C78 81000000000000B1F400001F02100000000D0EE19E2E35F6F7C81400A003266364008288293127 A009D8203EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20400102020240004080020404 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluoro-phenyl)-7-(cyclopropylmethoxy)-6-(3-m orpholinopropoxy)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)-6-[3-(4 -morpholinyl)propoxy]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)- 6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)-6-(3-mo rpholin-4-ylpropoxy)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloranyl-4-fluoranyl-phenyl)-7-(cyclopropylmethoxy)- 6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-4-fluoro-phenyl)-[7-(cyclopropylmethoxy)-6-(3-mo rpholinopropoxy)quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28ClFN4O3/c26-20-12-18(4-5-21(20)27)30-25-19- 13-23(33-9-1-6-31-7-10-32-11-8-31)24(34-15-17-2-3-17)14-22(19)28-16-29-25/h4-5 ,12-14,16-17H,1-3,6-11,15H2,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KESPEGXESCRZSV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.1833966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28ClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)OCCCN5CCO CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)OCCCN5CCO CC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 687, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.1833966" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }